tert-butyl 4-chloro-2-pentyl-2H-pyridine-1-carboxylate

C15H24ClNO2 — CID 22620161

IUPACtert-butyl 4-chloro-2-pentyl-2H-pyridine-1-carboxylate
SMILESCCCCCC1C=C(Cl)C=CN1C(=O)OC(C)(C)C
InChIInChI=1S/C15H24ClNO2/c1-5-6-7-8-13-11-12(16)9-10-17(13)14(18)19-15(2,3)4/h9-11,13H,5-8H2,1-4H3
InChIKeyHVBDVLZTLHDYJH-UHFFFAOYSA-N
MW285.81 g/mol
LogP4.82
Rot. Bonds4

About tert-butyl 4-chloro-2-pentyl-2H-pyridine-1-carboxylate

tert-butyl 4-chloro-2-pentyl-2H-pyridine-1-carboxylate (PubChem CID 22620161) has the molecular formula C15H24ClNO2 and a molecular weight of 285.81 g/mol. Its IUPAC name is tert-butyl 4-chloro-2-pentyl-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-chloro-2-pentyl-2H-pyridine-1-carboxylate
PubChem CID22620161
Molecular FormulaC15H24ClNO2
Molecular Weight285.81 g/mol
Exact Mass285.15
IUPAC Nametert-butyl 4-chloro-2-pentyl-2H-pyridine-1-carboxylate
SMILESCCCCCC1C=C(Cl)C=CN1C(=O)OC(C)(C)C
InChIInChI=1S/C15H24ClNO2/c1-5-6-7-8-13-11-12(16)9-10-17(13)14(18)19-15(2,3)4/h9-11,13H,5-8H2,1-4H3
InChIKeyHVBDVLZTLHDYJH-UHFFFAOYSA-N
XLogP4.82
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.81
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-chloro-2-pentyl-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-chloro-2-pentyl-2H-pyridine-1-carboxylate (CID 22620161) is tert-butyl 4-chloro-2-pentyl-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-chloro-2-pentyl-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-chloro-2-pentyl-2H-pyridine-1-carboxylate is CCCCCC1C=C(Cl)C=CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 4-chloro-2-pentyl-2H-pyridine-1-carboxylate?
The InChIKey is HVBDVLZTLHDYJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24ClNO2/c1-5-6-7-8-13-11-12(16)9-10-17(13)14(18)19-15(2,3)4/h9-11,13H,5-8H2,1-4H3.
What are the key properties of tert-butyl 4-chloro-2-pentyl-2H-pyridine-1-carboxylate?
tert-butyl 4-chloro-2-pentyl-2H-pyridine-1-carboxylate has a molecular weight of 285.81 g/mol, XLogP of 4.82, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-chloro-2-pentyl-2H-pyridine-1-carboxylate is sourced from PubChem (CID 22620161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).